N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide

C24H27N3O2 — CID 178117156

IUPACN-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(-c3cccc(C4CN4)c3)cn(C3CCOCC3)c2c1
InChIInChI=1S/C24H27N3O2/c1-16(28)25-13-17-5-6-21-22(18-3-2-4-19(12-18)23-14-26-23)15-27(24(21)11-17)20-7-9-29-10-8-20/h2-6,11-12,15,20,23,26H,7-10,13-14H2,1H3,(H,25,28)
InChIKeyOYQUAEXGAUQFQA-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.94
Rot. Bonds5

About N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide

N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide (PubChem CID 178117156) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
PubChem CID178117156
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC NameN-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc2c(-c3cccc(C4CN4)c3)cn(C3CCOCC3)c2c1
InChIInChI=1S/C24H27N3O2/c1-16(28)25-13-17-5-6-21-22(18-3-2-4-19(12-18)23-14-26-23)15-27(24(21)11-17)20-7-9-29-10-8-20/h2-6,11-12,15,20,23,26H,7-10,13-14H2,1H3,(H,25,28)
InChIKeyOYQUAEXGAUQFQA-UHFFFAOYSA-N
XLogP3.94
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide (CID 178117156) is N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide is CC(=O)NCc1ccc2c(-c3cccc(C4CN4)c3)cn(C3CCOCC3)c2c1.
What is the InChIKey of N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide?
The InChIKey is OYQUAEXGAUQFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-16(28)25-13-17-5-6-21-22(18-3-2-4-19(12-18)23-14-26-23)15-27(24(21)11-17)20-7-9-29-10-8-20/h2-6,11-12,15,20,23,26H,7-10,13-14H2,1H3,(H,25,28).
What are the key properties of N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide?
N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(aziridin-2-yl)phenyl]-1-(oxan-4-yl)indol-6-yl]methyl]acetamide is sourced from PubChem (CID 178117156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).